(3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(1,4-diphenylbutan-2-yl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

C40H42N6O3 — CID 167212575

IUPAC(3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(1,4-diphenylbutan-2-yl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C3C[C@]3(C)C[C@H]2C(=O)NC(CCc2ccccc2)Cc2ccccc2)c2c(C)cc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C40H42N6O3/c1-25-17-30(31-22-41-27(3)42-23-31)19-33-37(26(2)47)44-45(38(25)33)24-36(48)46-34(20-40(4)21-35(40)46)39(49)43-32(18-29-13-9-6-10-14-29)16-15-28-11-7-5-8-12-28/h5-14,17,19,22-23,32,34-35H,15-16,18,20-21,24H2,1-4H3,(H,43,49)/t32?,34-,35?,40-/m0/s1
InChIKeyHVILCCGAJZZITE-SBFDFWIOSA-N
MW654.82 g/mol
LogP6.05
Rot. Bonds11

About (3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(1,4-diphenylbutan-2-yl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

(3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(1,4-diphenylbutan-2-yl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 167212575) has the molecular formula C40H42N6O3 and a molecular weight of 654.82 g/mol. Its IUPAC name is (3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(1,4-diphenylbutan-2-yl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(1,4-diphenylbutan-2-yl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID167212575
Molecular FormulaC40H42N6O3
Molecular Weight654.82 g/mol
Exact Mass654.33
IUPAC Name(3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(1,4-diphenylbutan-2-yl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C3C[C@]3(C)C[C@H]2C(=O)NC(CCc2ccccc2)Cc2ccccc2)c2c(C)cc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C40H42N6O3/c1-25-17-30(31-22-41-27(3)42-23-31)19-33-37(26(2)47)44-45(38(25)33)24-36(48)46-34(20-40(4)21-35(40)46)39(49)43-32(18-29-13-9-6-10-14-29)16-15-28-11-7-5-8-12-28/h5-14,17,19,22-23,32,34-35H,15-16,18,20-21,24H2,1-4H3,(H,43,49)/t32?,34-,35?,40-/m0/s1
InChIKeyHVILCCGAJZZITE-SBFDFWIOSA-N
XLogP6.05
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.82
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(1,3-diphenylpropan-2-yl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 146435648
(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(1,3-diphenylpropan-2-yl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 135317798
(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-(3-phenylpropyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 135318095
(3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[(1R)-1-phenylethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 166697017
(3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[(3-methylphenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 166697034
(3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[(4-methylphenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 166697072
(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(4-fluorophenyl)methyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 135318154
(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-pentyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 142420419
(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 167316666
(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(E)-2-fluoro-3-phenylbut-2-enyl]-5-methyl-2-azabicyclo[3.2.0]heptane-3-carboxamide
CID 167213191
(1R,3S,5R)-2-[2-[3-acetyl-5-[2-(hydroxymethyl)pyrimidin-5-yl]-7-methylindazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 146404896
(3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-[(benzylamino)methyl]-N-(6-bromo-3-methyl-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 170087796

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(1,4-diphenylbutan-2-yl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(1,4-diphenylbutan-2-yl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 167212575) is (3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(1,4-diphenylbutan-2-yl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(1,4-diphenylbutan-2-yl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(1,4-diphenylbutan-2-yl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1nn(CC(=O)N2C3C[C@]3(C)C[C@H]2C(=O)NC(CCc2ccccc2)Cc2ccccc2)c2c(C)cc(-c3cnc(C)nc3)cc12.
What is the InChIKey of (3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(1,4-diphenylbutan-2-yl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is HVILCCGAJZZITE-SBFDFWIOSA-N. The full InChI is InChI=1S/C40H42N6O3/c1-25-17-30(31-22-41-27(3)42-23-31)19-33-37(26(2)47)44-45(38(25)33)24-36(48)46-34(20-40(4)21-35(40)46)39(49)43-32(18-29-13-9-6-10-14-29)16-15-28-11-7-5-8-12-28/h5-14,17,19,22-23,32,34-35H,15-16,18,20-21,24H2,1-4H3,(H,43,49)/t32?,34-,35?,40-/m0/s1.
What are the key properties of (3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(1,4-diphenylbutan-2-yl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(1,4-diphenylbutan-2-yl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 654.82 g/mol, XLogP of 6.05, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(1,4-diphenylbutan-2-yl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 167212575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).